2,2-dimethyl-7-(trifluoromethyl)chroman-4-one | 1042972-91-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2,2-dimethyl-7-(trifluoromethyl)chroman-4-one
• 英文别名: 2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-one
• CAS: 1042972-91-7
• 化学式: C₁₂H₁₁F₃O₂
• 分子量: 244.213
• InChiKey: MHPZOVKDFXMQJK-UHFFFAOYSA-N

物化性质

• 沸点：
  289.7±40.0 °C(Predicted)
• 密度：
  1.247±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-7-(trifluoromethyl)chroman-4-one 在 N,N-diethylaniline borane 、 (R)-(+)-alpha,alpha-二苯基脯氨醇 作用下， 以 甲基叔丁基醚 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Efficient and general asymmetric syntheses of (R)-chroman-4-amine salts

  摘要：

  Starting from a variety of substituted chroman-4-ones, a highly enantioselective CBS reduction using in situ-generated B-H catalyst gave (S)-chroman-4-ols. Azide inversion and reduction gave crude (R)-chroman-4-amines, which could be purified without chromatography by isolation as the (R)-mandelic or D-tartaric acid salts with good yields and excellent ee. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.09.006
• 作为产物：
  描述：

  4-三氟甲基水杨酸 在 四氢吡咯 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 为溶剂， 反应 15.0h， 生成 2,2-dimethyl-7-(trifluoromethyl)chroman-4-one
  参考文献：
  名称：

  TRPV1 Antagonists

  摘要：

  披露于此的是公式（I）的化合物： 或其药用可接受的盐，其中X 1 ，L，R x ，R y ，R z ，A，m，n，p，q，s，以及位置a和b如说明书所述定义。还披露了包含此类化合物的组合物以及使用此类化合物和组合物治疗状况和失调的方法。

  公开号：

  US20130158067A1

文献信息

• NEW PHENYLAZETIDINECARBOXYLATE OR -CARBOXAMIDE COMPOUNDS
  申请人：INVENTIVA

  公开号：US20170066717A1

  公开（公告）日：2017-03-09

  The invention relates to compounds of formula (I). where R, R 1 , R 2 , n, A and Cy have the meanings indicated in the description. The compounds of formula (I) are Nurr-1 modulators.

  这项发明涉及式(I)的化合物。 其中R、R1、R2、n、A和Cy的含义如描述中所示。 式(I)的化合物是Nurr-1调节剂。
• NOVEL ARYL UREA DERIVATIVE
  申请人：Mochida Pharmaceutical Co., Ltd.

  公开号：EP2518064A1

  公开（公告）日：2012-10-31

  There is a need for FAAH inhibitors capable of oral administration and having excellent efficacy, particularly agents for the prevention and treatment of pain. Disclosed are novel arylurea compounds represented by formula (I), salts or solvates thereof, and pharmaceutical compositions comprising the same as an active ingredient. The pharmaceutical composition is used primarily for FAAH inhibitors, or agents for prevention and treatment of pain.

  需要具有口服能力且具有出色疗效的FAAH抑制剂，特别是用于预防和治疗疼痛的药物。揭示了由式(I)表示的新型芳基脲类化合物，其盐或溶剂，以及包含其作为活性成分的药物组合物。该药物组合物主要用于FAAH抑制剂，或用于预防和治疗疼痛的药物。
• [EN] TRPV1 ANTAGONISTS<br/>[FR] ANTAGONISTES DE TRPV1
  申请人：ABBOTT LAB

  公开号：WO2010045401A1

  公开（公告）日：2010-04-22

  Disclosed herein are compounds of Formula (I), or pharmaceutically acceptable salts, solvates, prodrugs, salts of prodrugs, or combinations thereof, wherein R1, R2, R3, R4, and m are defined in the specification. Compositions comprising such compounds and methods for treating conditions and disorders using such compounds and compositions are also disclosed.

  本文披露了式（I）的化合物，或其药用可接受的盐、溶剂化合物、前药、前药的盐或它们的组合，其中R1、R2、R3、R4和m在规范中有定义。还披露了包含这种化合物的组合物以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Novel Heterocyclidene Acetamide Derivative
  申请人：Uchida Hideharu

  公开号：US20080287428A1

  公开（公告）日：2008-11-20

  A compound represented by formula (I′): (wherein m, n, and p each represent 0 to 2; q represents 0 or 1; R 1 represents halogen, a hydrocarbon group, a heterocyclic group, an alkoxy group, an alkoxycarbonyl group, a sulfamoyl group, a CN group, an NO 2 group, or the like; R 2 represents halogen, amino, a hydrocarbon group, an aromatic heterocyclic group, or an oxo group; X 1 represents O, —NR 3 —, or —S(O)r-; X 2 represents a methylene group, O, —NR 3 —, or —S(O)r-; Q′ represents a heteroaryl group, a heteroarylalkyl group, a substituted aryl group, or an aralkyl group; Cycle moiety represents an aryl ring or a heteroaryl ring; and the wavy line represents an E-isomer or a Z-isomer), a salt of the compound, or a solvate of the compound or the salt. A pharmaceutical composition and a transient receptor potential type I (TRPV1) receptor antagonist each contain, as an active ingredient, at least one of the compound, a salt of the compound, and a solvate of the compound or the salt.

  一个由式(I′)表示的化合物：（其中m、n和p分别表示0到2；q表示0或1；R1表示卤素、烃基、杂环基、烷氧基、烷氧羰基、磺酰胺基、CN基团、NO2基团等；R2表示卤素、氨基、烃基、芳香杂环基或醛基；X1表示O、—NR3—或—S(O)r-；X2表示亚甲基、O、—NR3—或—S(O)r-；Q′表示异芳基基团、异芳基烷基基团、取代芳基基团或芳基烷基基团；Cycle moiety代表芳基环或杂芳基环；波浪线表示E异构体或Z异构体），该化合物的盐，或该化合物或其盐的溶剂络合物。一种药物组合物和一种瞬时受体电位类型I（TRPV1）受体拮抗剂，每种包含至少一种该化合物、该化合物的盐，或该化合物或其盐的溶剂络合物作为活性成分。
• HETEROCYCLIDENE-N-(ARYL) ACETAMIDE DERIVATIVE
  申请人：UCHIDA Hideharu

  公开号：US20100016285A1

  公开（公告）日：2010-01-21

  The blow-described formula (I) [Ch. 1] a compound represented by formula (I) (wherein k, m, n, and p each represent 0 to 2; j and q represents 0 or 1; R 1 represents a halogen atom, a hydrocarbon group, a heterocyclic group, an alkoxy group, an alkoxycarbonyl group, NH 2 , OH, a carboxyl group, an alkanoyl group, CN, NO 2 , or the like; R 2 represents a halogen atom, an amino group, a hydrocarbon group, an aromatic heterocyclic group, an oxo group, or the like; represents an oxygen atom, —NR 3 —, or —S(O)r- (wherein r is an integer of 0 to 2); X 2 represents a methylene group, an oxygen atom, —NR 3 — (wherein R 3 is a hydrogen atom, a hydrocarbon group, or the like), or S(O)r- (wherein r is an integer of 0 to 2); W represents a methylene group, a carbonyl group, or a sulfonyl group; R 7 represents a hydrogen atom, a hydrocarbon group, a heterocyclic group, or the like; R 8 represents a hydrogen atom, a halogen atom, a hydrocarbon group, a heterocyclic group, the broken line in the ring containing X 1 and X 2 represents a condensation of two rings; cycle moiety represents a five- or six-membered aryl ring or heteroaryl ring; and the solid line and the broken line between L 1 and L 2 are a single bond or double bond, and the wavy line represents an E-isomer or a Z-isomer), a salt thereof, or solvates thereof, and a pharmaceutical composition containing the compound as an active ingredient.

  以下是所描述的公式(I)[Ch. 1]的化合物，由公式(I)表示（其中k、m、n和p各自表示0到2；j和q表示0或1；R1表示卤素原子、碳氢基团、杂环基团、烷氧基、烷氧羰基基团、NH2、OH、羧基、烷酰基、CN、NO2或类似物；R2表示卤素原子、氨基基团、碳氢基团、芳香杂环基团、氧代基团或类似物；表示氧原子、-NR3-或-S（O）r-（其中r为0至2的整数）；X2表示亚甲基基团、氧原子、-NR3-（其中R3为氢原子、碳氢基团或类似物）或S（O）r-（其中r为0至2的整数）；W表示亚甲基基团、羰基基团或磺酰基基团；R7表示氢原子、碳氢基团、杂环基团或类似物；R8表示氢原子、卤素原子、碳氢基团、杂环基团，环中的X1和X2之间的断线表示两个环的缩合；环基表示五元或六元芳基环或杂芳基环；实线和L1和L2之间的断线是单键或双键，波浪线表示E-异构体或Z-异构体），其盐或溶剂化物，以及含有该化合物作为活性成分的药物组成物。